benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate

C14H9ClN2O4 — CID 19047539

IUPACbenzo[b]quinolizin-5-ium-6-carbonitrile perchlorate
SMILESN#Cc1c2ccccc2cc2cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H9N2.ClHO4/c15-10-14-13-7-2-1-5-11(13)9-12-6-3-4-8-16(12)14;2-1(3,4)5/h1-9H;(H,2,3,4,5)/q+1;/p-1
InChIKeyORXGKNTWBDAEJQ-UHFFFAOYSA-M
MW304.69 g/mol
LogP-2.31
Rot. Bonds

About benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate

benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate (PubChem CID 19047539) has the molecular formula C14H9ClN2O4 and a molecular weight of 304.69 g/mol. Its IUPAC name is benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate.

Molecular Properties

Compound Namebenzo[b]quinolizin-5-ium-6-carbonitrile perchlorate
PubChem CID19047539
Molecular FormulaC14H9ClN2O4
Molecular Weight304.69 g/mol
Exact Mass304.03
IUPAC Namebenzo[b]quinolizin-5-ium-6-carbonitrile perchlorate
SMILESN#Cc1c2ccccc2cc2cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H9N2.ClHO4/c15-10-14-13-7-2-1-5-11(13)9-12-6-3-4-8-16(12)14;2-1(3,4)5/h1-9H;(H,2,3,4,5)/q+1;/p-1
InChIKeyORXGKNTWBDAEJQ-UHFFFAOYSA-M
XLogP-2.31
TPSA120.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 5-2.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate?
The IUPAC name of benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate (CID 19047539) is benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate.
What is the SMILES notation for benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate?
The canonical SMILES for benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate is N#Cc1c2ccccc2cc2cccc[n+]12.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate?
The InChIKey is ORXGKNTWBDAEJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9N2.ClHO4/c15-10-14-13-7-2-1-5-11(13)9-12-6-3-4-8-16(12)14;2-1(3,4)5/h1-9H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate?
benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate has a molecular weight of 304.69 g/mol, XLogP of -2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b]quinolizin-5-ium-6-carbonitrile perchlorate is sourced from PubChem (CID 19047539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).